5-(1,4-diazepan-1-ylsulfonyl)isoquinoline hydrate

Systemtic Name: 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline hydrate Openeye Name: 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline hydrate CAS Name: 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline hydrate IUPAC Name: 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline hydrate Traditional Name: 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline hydrate Formula: C14H19N3O3S MolecularWeight: 309.38396

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Descriptors Computed from Structure

Canonical SMILES:

C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3.O

Isomeric SMILES

C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3.O

InChI

InChI=1S/C14H17N3O2S.H2O/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14;/h1,3-5,7,11,15H,2,6,8-10H2;1H2